element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8526', '3.2612704', '2.4208091', '0.2525892', '0.90672289', '0.36062205', '0.93798884'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.2525892 0.25 ] [0. 0.90672289 0.25 ] [0. 0.36062205 0.93798884]] spacegroup = 63 cell = [[2.8526, 0, 0], [0, 9.3031, 0], [0, 0, 6.9056]] ========================================= Step Time Energy fmax BFGS: 0 10:18:18 -183.696587 8.4990 BFGS: 1 10:18:18 -186.501037 8.9556 BFGS: 2 10:18:18 -188.710959 9.1733 BFGS: 3 10:18:18 -190.682428 9.2605 BFGS: 4 10:18:18 -192.527579 9.2673 BFGS: 5 10:18:18 -194.296742 9.2399 BFGS: 6 10:18:18 -196.009920 9.1649 BFGS: 7 10:18:18 -197.672450 9.1420 BFGS: 8 10:18:19 -199.307101 9.1475 BFGS: 9 10:18:19 -200.929553 9.1334 BFGS: 10 10:18:19 -202.557681 9.1203 BFGS: 11 10:18:19 -204.192740 9.0907 BFGS: 12 10:18:19 -205.834545 9.0408 BFGS: 13 10:18:19 -207.485774 8.9757 BFGS: 14 10:18:19 -209.120793 8.8960 BFGS: 15 10:18:19 -210.757008 8.7990 BFGS: 16 10:18:19 -212.400966 8.6698 BFGS: 17 10:18:19 -214.057333 8.5244 BFGS: 18 10:18:19 -215.723450 8.3383 BFGS: 19 10:18:19 -217.413657 8.1326 BFGS: 20 10:18:19 -219.123124 8.0235 BFGS: 21 10:18:19 -220.854373 7.9767 BFGS: 22 10:18:19 -222.581362 7.9349 BFGS: 23 10:18:19 -224.307573 7.8828 BFGS: 24 10:18:19 -226.033576 7.8188 BFGS: 25 10:18:19 -227.756629 7.7452 BFGS: 26 10:18:19 -229.469185 7.6606 BFGS: 27 10:18:19 -231.144697 7.5511 BFGS: 28 10:18:19 -232.771566 7.4266 BFGS: 29 10:18:19 -234.331174 7.2750 BFGS: 30 10:18:19 -235.817684 7.1184 BFGS: 31 10:18:19 -237.215479 6.9543 BFGS: 32 10:18:19 -238.526823 6.9787 BFGS: 33 10:18:19 -239.739815 6.9872 BFGS: 34 10:18:19 -240.868319 7.0175 BFGS: 35 10:18:19 -241.903946 7.0124 BFGS: 36 10:18:19 -242.871941 7.0375 BFGS: 37 10:18:19 -243.757300 6.9955 BFGS: 38 10:18:20 -244.589447 6.9996 BFGS: 39 10:18:20 -245.355300 6.9326 BFGS: 40 10:18:20 -246.078165 6.8962 BFGS: 41 10:18:20 -246.751032 6.8136 BFGS: 42 10:18:20 -247.389433 6.7450 BFGS: 43 10:18:20 -247.991601 6.6285 BFGS: 44 10:18:20 -248.564385 7.1210 BFGS: 45 10:18:20 -249.107780 7.6823 BFGS: 46 10:18:20 -249.626745 8.2305 BFGS: 47 10:18:20 -250.121570 8.7543 BFGS: 48 10:18:20 -250.596180 9.2597 BFGS: 49 10:18:20 -251.050425 9.7618 BFGS: 50 10:18:20 -251.485187 10.2440 BFGS: 51 10:18:20 -251.900554 10.7106 BFGS: 52 10:18:20 -252.297154 11.1655 BFGS: 53 10:18:20 -252.674936 11.6082 BFGS: 54 10:18:20 -253.034219 12.0411 BFGS: 55 10:18:20 -253.374658 12.4643 BFGS: 56 10:18:20 -253.696709 12.8773 BFGS: 57 10:18:20 -253.999617 13.2846 BFGS: 58 10:18:20 -254.282881 13.6839 BFGS: 59 10:18:20 -254.546394 14.0711 BFGS: 60 10:18:20 -254.789242 14.4592 BFGS: 61 10:18:21 -255.010677 14.8401 BFGS: 62 10:18:21 -255.210384 15.2179 BFGS: 63 10:18:21 -255.388129 15.5857 BFGS: 64 10:18:21 -255.543282 15.9531 BFGS: 65 10:18:21 -255.675924 16.3118 BFGS: 66 10:18:21 -255.786434 16.6813 BFGS: 67 10:18:21 -255.875707 17.0255 BFGS: 68 10:18:21 -255.947734 17.3902 BFGS: 69 10:18:21 -256.009532 17.7055 BFGS: 70 10:18:21 -256.082801 18.1225 BFGS: 71 10:18:21 -256.207537 18.4380 BFGS: 72 10:18:21 -256.443540 18.8404 BFGS: 73 10:18:21 -256.736488 19.1077 BFGS: 74 10:18:21 -257.075436 19.3111 BFGS: 75 10:18:21 -257.449954 19.4616 BFGS: 76 10:18:21 -257.850379 19.5740 BFGS: 77 10:18:21 -258.270753 19.6533 BFGS: 78 10:18:21 -258.705086 19.7044 BFGS: 79 10:18:21 -259.147275 19.7324 BFGS: 80 10:18:21 -259.592880 19.7381 BFGS: 81 10:18:21 -260.037830 19.7287 BFGS: 82 10:18:21 -260.476533 19.7012 BFGS: 83 10:18:22 -260.908092 19.6509 BFGS: 84 10:18:22 -261.326835 19.5887 BFGS: 85 10:18:22 -261.730820 19.5104 BFGS: 86 10:18:22 -262.114847 19.4262 BFGS: 87 10:18:22 -262.480803 19.3301 BFGS: 88 10:18:22 -262.824236 19.2062 BFGS: 89 10:18:22 -263.130374 19.0874 BFGS: 90 10:18:22 -263.404731 18.9593 BFGS: 91 10:18:22 -263.652465 18.8284 BFGS: 92 10:18:22 -263.878887 18.6805 BFGS: 93 10:18:22 -264.087584 18.5162 BFGS: 94 10:18:22 -264.280536 18.3280 BFGS: 95 10:18:22 -264.460591 18.1170 BFGS: 96 10:18:22 -264.630530 17.8698 BFGS: 97 10:18:22 -264.793849 17.5916 BFGS: 98 10:18:22 -264.952236 17.2461 BFGS: 99 10:18:22 -265.110227 16.8296 BFGS: 100 10:18:22 -265.272703 16.3275 BFGS: 101 10:18:22 -265.446212 15.7201 BFGS: 102 10:18:22 -265.638798 14.9788 BFGS: 103 10:18:22 -265.808731 14.3143 BFGS: 104 10:18:22 -265.956879 13.7790 BFGS: 105 10:18:22 -266.097188 13.3037 BFGS: 106 10:18:23 -266.235538 12.8675 BFGS: 107 10:18:23 -266.374812 12.4486 BFGS: 108 10:18:23 -266.515494 12.0484 BFGS: 109 10:18:23 -266.658735 11.6541 BFGS: 110 10:18:23 -266.803770 11.2617 BFGS: 111 10:18:23 -266.950652 10.8832 BFGS: 112 10:18:23 -267.099814 10.5096 BFGS: 113 10:18:23 -267.251525 10.1484 BFGS: 114 10:18:23 -267.404753 9.7814 BFGS: 115 10:18:23 -267.559966 9.4181 BFGS: 116 10:18:23 -267.716903 9.0583 BFGS: 117 10:18:23 -267.874989 8.6992 BFGS: 118 10:18:23 -268.033577 8.3442 BFGS: 119 10:18:23 -268.192339 7.9806 BFGS: 120 10:18:23 -268.350781 7.6238 BFGS: 121 10:18:23 -268.507673 7.2589 BFGS: 122 10:18:23 -268.662586 6.8878 BFGS: 123 10:18:23 -268.814333 6.5111 BFGS: 124 10:18:23 -268.961643 6.1253 BFGS: 125 10:18:23 -269.102924 5.7299 BFGS: 126 10:18:23 -269.236674 5.3191 BFGS: 127 10:18:23 -269.360676 4.8959 BFGS: 128 10:18:24 -269.472104 4.4427 BFGS: 129 10:18:24 -269.566822 3.9860 BFGS: 130 10:18:24 -269.637936 3.4721 BFGS: 131 10:18:24 -269.681572 3.0434 BFGS: 132 10:18:24 -269.696460 2.4160 BFGS: 133 10:18:24 -269.704023 2.5024 BFGS: 134 10:18:24 -269.709883 2.5558 BFGS: 135 10:18:24 -269.715476 2.5781 BFGS: 136 10:18:24 -269.716109 2.5741 BFGS: 137 10:18:24 -269.718188 2.5919 BFGS: 138 10:18:24 -269.719208 2.6393 BFGS: 139 10:18:24 -269.721411 2.7509 BFGS: 140 10:18:24 -269.724546 2.8789 BFGS: 141 10:18:24 -269.731750 3.0823 BFGS: 142 10:18:24 -269.748464 3.3904 BFGS: 143 10:18:24 -269.788329 3.8585 BFGS: 144 10:18:24 -269.836895 4.2494 BFGS: 145 10:18:24 -269.894319 4.5918 BFGS: 146 10:18:24 -269.957006 4.9082 BFGS: 147 10:18:24 -270.020376 5.2221 BFGS: 148 10:18:24 -270.084012 5.5298 BFGS: 149 10:18:24 -270.148328 5.8507 BFGS: 150 10:18:24 -270.214591 6.1710 BFGS: 151 10:18:24 -270.283532 6.4944 BFGS: 152 10:18:24 -270.357429 6.8246 BFGS: 153 10:18:25 -270.433720 7.1598 BFGS: 154 10:18:25 -270.514358 7.4988 BFGS: 155 10:18:25 -270.600752 7.8389 BFGS: 156 10:18:25 -270.692665 8.1835 BFGS: 157 10:18:25 -270.791583 8.5288 BFGS: 158 10:18:25 -270.898328 8.8775 BFGS: 159 10:18:25 -271.013880 9.2201 BFGS: 160 10:18:25 -271.140428 9.5708 BFGS: 161 10:18:25 -271.278707 9.9294 BFGS: 162 10:18:25 -271.430937 10.2766 BFGS: 163 10:18:25 -271.598269 10.6244 BFGS: 164 10:18:25 -271.782651 10.9714 BFGS: 165 10:18:25 -271.986162 11.3177 BFGS: 166 10:18:25 -272.211459 11.6664 BFGS: 167 10:18:25 -272.459429 12.0094 BFGS: 168 10:18:25 -272.731761 12.3532 BFGS: 169 10:18:25 -273.030006 12.6948 BFGS: 170 10:18:25 -273.355936 13.0341 BFGS: 171 10:18:25 -273.711297 13.3704 BFGS: 172 10:18:25 -274.097723 13.7020 BFGS: 173 10:18:25 -274.516840 14.0302 BFGS: 174 10:18:25 -274.970053 14.3471 BFGS: 175 10:18:25 -275.458419 14.6657 BFGS: 176 10:18:25 -275.981514 14.9753 BFGS: 177 10:18:25 -276.539530 15.2730 BFGS: 178 10:18:26 -277.134022 15.5639 BFGS: 179 10:18:26 -277.760135 15.8409 BFGS: 180 10:18:26 -278.415386 16.1011 BFGS: 181 10:18:26 -279.096060 16.3448 BFGS: 182 10:18:26 -279.798038 16.5680 BFGS: 183 10:18:26 -280.516553 16.7677 BFGS: 184 10:18:26 -281.246973 16.9470 BFGS: 185 10:18:26 -281.981908 17.1045 BFGS: 186 10:18:26 -282.717046 17.2322 BFGS: 187 10:18:26 -283.442448 17.3580 BFGS: 188 10:18:26 -284.166020 17.4331 BFGS: 189 10:18:26 -284.862993 17.5428 BFGS: 190 10:18:26 -285.560887 17.5803 BFGS: 191 10:18:26 -286.231911 17.6414 BFGS: 192 10:18:26 -286.890468 17.6653 BFGS: 193 10:18:26 -287.529405 17.6958 BFGS: 194 10:18:26 -288.152089 17.6886 BFGS: 195 10:18:26 -288.756618 17.6809 BFGS: 196 10:18:26 -289.344045 17.6567 BFGS: 197 10:18:26 -289.912521 17.6256 BFGS: 198 10:18:26 -290.463069 17.5794 BFGS: 199 10:18:26 -290.994454 17.5241 BFGS: 200 10:18:26 -291.506735 17.4543 BFGS: 201 10:18:26 -291.998788 17.3794 BFGS: 202 10:18:26 -292.469878 17.2822 BFGS: 203 10:18:27 -292.919338 17.1697 BFGS: 204 10:18:27 -293.346376 17.0389 BFGS: 205 10:18:27 -293.750401 16.8872 BFGS: 206 10:18:27 -294.131851 16.7075 BFGS: 207 10:18:27 -294.492881 16.5014 BFGS: 208 10:18:27 -294.833968 16.2694 BFGS: 209 10:18:27 -295.161266 15.9776 BFGS: 210 10:18:27 -295.486443 15.6258 BFGS: 211 10:18:27 -295.830770 15.1515 BFGS: 212 10:18:27 -296.190795 14.6145 BFGS: 213 10:18:27 -296.576779 14.2895 BFGS: 214 10:18:27 -296.993076 14.3465 BFGS: 215 10:18:27 -297.436075 14.1924 BFGS: 216 10:18:27 -297.901741 13.7823 BFGS: 217 10:18:27 -298.371426 13.3116 BFGS: 218 10:18:27 -298.849251 12.6267 BFGS: 219 10:18:27 -299.313743 11.9179 BFGS: 220 10:18:27 -299.779299 10.9538 BFGS: 221 10:18:27 -300.223637 9.8710 BFGS: 222 10:18:27 -300.660947 8.3831 BFGS: 223 10:18:27 -300.997286 6.9109 BFGS: 224 10:18:27 -301.242134 5.4437 BFGS: 225 10:18:27 -301.435019 5.0404 BFGS: 226 10:18:27 -301.597081 4.7863 BFGS: 227 10:18:28 -301.748880 4.4581 BFGS: 228 10:18:28 -301.915313 4.1638 BFGS: 229 10:18:28 -302.145216 3.6229 BFGS: 230 10:18:28 -302.402167 3.1277 BFGS: 231 10:18:28 -302.657719 2.6608 BFGS: 232 10:18:28 -302.929143 2.7973 BFGS: 233 10:18:28 -303.173892 2.7747 BFGS: 234 10:18:28 -303.390863 2.6143 BFGS: 235 10:18:28 -303.576223 2.3348 BFGS: 236 10:18:28 -303.724634 1.9268 BFGS: 237 10:18:28 -303.827934 1.3320 BFGS: 238 10:18:28 -303.867666 0.3424 BFGS: 239 10:18:28 -303.875066 0.2575 BFGS: 240 10:18:28 -303.877766 0.0458 BFGS: 241 10:18:28 -303.877846 0.0393 BFGS: 242 10:18:28 -303.877897 0.0183 BFGS: 243 10:18:28 -303.877911 0.0046 BFGS: 244 10:18:28 -303.877913 0.0021 BFGS: 245 10:18:28 -303.877913 0.0011 BFGS: 246 10:18:28 -303.877913 0.0004 BFGS: 247 10:18:28 -303.877913 0.0001 BFGS: 248 10:18:28 -303.877913 0.0000 BFGS: 249 10:18:28 -303.877913 0.0000 BFGS: 250 10:18:28 -303.877913 0.0000 BFGS: 251 10:18:28 -303.877913 0.0000 BFGS: 252 10:18:28 -303.877913 0.0000 BFGS: 253 10:18:28 -303.877913 0.0000 BFGS: 254 10:18:28 -303.877913 0.0000 Minimization converged after 254 steps. Maximum force component: 4.350784251420232e-09 eV/Angstrom Maximum stress component: 1.1860996412817754e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.61708376e-01 2.50000000e-01] [1.57423214e-34 7.38291624e-01 7.50000000e-01] [5.00000000e-01 7.61708376e-01 2.50000000e-01] [5.00000000e-01 2.38291624e-01 7.50000000e-01] [0.00000000e+00 9.81957402e-01 2.50000000e-01] [0.00000000e+00 1.80425979e-02 7.50000000e-01] [5.00000000e-01 4.81957402e-01 2.50000000e-01] [5.00000000e-01 5.18042598e-01 7.50000000e-01] [1.01740880e-35 2.77274516e-01 9.69600555e-01] [0.00000000e+00 7.22725484e-01 4.69600555e-01] [0.00000000e+00 2.77274516e-01 5.30399445e-01] [0.00000000e+00 7.22725484e-01 3.03994452e-02] [5.00000000e-01 7.77274516e-01 9.69600555e-01] [5.00000000e-01 2.22725484e-01 4.69600555e-01] [5.00000000e-01 7.77274516e-01 5.30399445e-01] [5.00000000e-01 2.22725484e-01 3.03994452e-02]] cellpar = Cell([[2.3826365251631993, -1.1853142620427289e-35, 0.0], [-1.5810913704164238e-35, 6.871357375667986, 0.0], [0.0, 0.0, 7.327504330832295]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.91192345e-45 -3.43848904e-09 0.00000000e+00] [ 4.69892202e-31 3.43848904e-09 2.89019085e-30] [-2.34946101e-31 -3.43848904e-09 0.00000000e+00] [ 2.34946101e-31 3.43848904e-09 0.00000000e+00] [ 1.76209576e-31 2.77992879e-09 0.00000000e+00] [-1.17473050e-31 -2.77992879e-09 -5.05783399e-30] [ 1.17473050e-31 2.77992879e-09 0.00000000e+00] [ 6.39658393e-45 -2.77992879e-09 2.23086606e-29] [-9.39784403e-31 4.35078425e-09 -1.94554135e-09] [ 9.39784403e-31 -4.35078425e-09 -1.94554135e-09] [-1.00111042e-44 4.35078425e-09 1.94554135e-09] [ 1.00111042e-44 -4.35078425e-09 1.94554135e-09] [-9.39784403e-31 4.35078425e-09 -1.94554135e-09] [ 9.39784403e-31 -4.35078425e-09 -1.94554135e-09] [-1.00111042e-44 4.35078425e-09 1.94554135e-09] [ 1.00111042e-44 -4.35078425e-09 1.94554135e-09]] stress = [3.08560857e-10 1.18609964e-09 1.50279810e-10 0.00000000e+00 0.00000000e+00 3.01148094e-33] energy per atom = -15.193895638427952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0